C529-0791 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C529-0791 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C529-0791 Screening compound: N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C529-0791
N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C529-0791

Molecular Formula

C30H31FN2O3S2 (C30 H31 FN2 O3 S2)

Compound Name

N~8~-[3-(cyclohexylsulfanyl)propyl]-10-(2-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[3-(cyclohexylsulfanyl)propyl]-9-[(2-fluorophenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc(cccc2)c2F)C(c2c3cccc2)=O)c1S3=O)NCCCSC1CCCCC1

InChI

InChI=1S/C30H33FN2O3S2/c31-25-13-6-4-9-22(25)20-33-26-19-21(29(34)32-17-8-18-37-23-10-2-1-3-11-23)15-16-28(26)38(36)27-14-7-5-12-24(27)30(33)35/h4-7,9,12-16,19,23H,1-3,8,10-11,17-18,20,38H2,(H,32,34)

InChI Key

REFKQIUCLIHSOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767386

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.72

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.263

Distribution Coefficient, logD

5.263

Water Solubility, LogSw

-5.37

Polar Surface Area

55.232

Acid Dissociation Constant (pKa)

14.90

Base Dissociation Constant (pKb)

-1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C529-0791 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C529-0791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0791?
Check Price and Availability of C529-0791, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C529-0791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C529-0791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C529-0791
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C529-0791 available by request